ChemSpider 2D Image | 2-Cyano-3,11-dioxooleana-1,13(18)-dien-28-oic acid | C31H41NO4

2-Cyano-3,11-dioxooleana-1,13(18)-dien-28-oic acid

  • Molecular FormulaC31H41NO4
  • Average mass491.661 Da
  • Monoisotopic mass491.303558 Da
  • ChemSpider ID8728535

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Cyan-3,11-dioxooleana-1,13(18)-dien-28-säure [German] [ACD/IUPAC Name]
2-Cyano-3,11-dioxooleana-1,13(18)-dien-28-oic acid [ACD/IUPAC Name]
Acide 2-cyano-3,11-dioxooléana-1,13(18)-dién-28-oïque [French] [ACD/IUPAC Name]
Oleana-1,13(18)-dien-28-oic acid, 2-cyano-3,11-dioxo- [ACD/Index Name]
(4aS,6aS,6bR,8aR,12aS,12bR)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14-hexadecahydro-2H-picene-4a-carboxylic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 626.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 332.6±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 5732.19
ACD/KOC (pH 5.5): 8266.68
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 91.04
ACD/KOC (pH 7.4): 131.29
Polar Surface Area: 95 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 412.6±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-014  (Modified Grain method)
    Subcooled liquid VP: 2.91E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.000334
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0384 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  -12.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1968
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0772  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4937  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3352
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2780
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.88E-009 Pa (2.91E-011 mm Hg)
  Log Koa (Koawin est  ): 20.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  773 
       Octanol/air (Koa) model:  5.4E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.9063 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.679E+004
      Log Koc:  4.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.733E+011  hours   (1.139E+010 days)
    Half-Life from Model Lake : 2.982E+012  hours   (1.242E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000234        1.18         1000       
   Water     0.611           4.32e+003    1000       
   Soil      52.2            8.64e+003    1000       
   Sediment  47.2            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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